Program

The tutorial will be held at the School of Physical Sciences, the Open University Campus (Milton Keynes, UK).
The tutorial venue is the Robert Hooke seminar room at the Hooke building.

May 4, 10:00 - 18:30, Robert Hooke seminar room at the Hooke building

10:00 - 10:15

Training Course Opening

10:15 - 11:00

Basics of MBN Explorer and MBN Studio
Short description of main features of MBN Explorer and MBN Studio: universality, tuneable force fields, multiscale approach, computational efficiency, etc.; areas of application of MBN Explorer and MBN Studio

11:00 - 11:20

Coffee break

11:20 - 11:50

Setting up the calculation
Specification of input files and formats, and instructions on how to run MBN Explorer

11:50 - 12:50

MBN Studio
An introduction to MBN Studio - a multipurpose toolkit for MBN Explorer - and an overview of its main features. Overview of the MBN Explorer examples library, which contains the trial case studies representing certain physical experiments and demonstrating capacities of the program

12:50 - 14:00

Lunch

14:00 - 15:00

Gases, liquids, crystals
Description of setting up simulations of gaseous, liquid and crystalline media with MBN Explorer. Different types of boundary conditions. Energy and temperature control in MBN Explorer

15:00 - 16:00

Atomic clusters and nanoparticles
Description of setting up calculations involving atomic clusters and nanoparticles. Construction of clusters and nanoparticles with MBN Studio

16:00 - 16:30

Coffee break

16:30 - 17:30

Biomolecular systems
Exploration of dynamical processes with biomolecular systems. Use of the molecular mechanics potential for setting up calculations of biomolecular systems. Simulation of bond breakage processes in biomolecular systems using MBN Explorer

17:30 - 18:30

Collision and irradiation induced processes
MD simulation of collision and irradiation-induced processes in organic and inorganic molecular systems and materials